Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/101769
Title: First principles molecular dynamics study of filled ice hydrogen hydrate
Authors: Zhang, Jingyun
Kuo, Jer-Lai
Iitaka, Toshiaki
Keywords: DRNTU::Science::Chemistry::Analytical chemistry::Gas analysis
Issue Date: 2012
Source: Zhang, J., Kuo, J.- L., & Iitaka, T. (2012). First principles molecular dynamics study of filled ice hydrogen hydrate. The Journal of Chemical Physics, 137(8), 084505.
Series/Report no.: The journal of chemical physics
Abstract: We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported “cubic” structure is unstable at low temperature and/or high pressure: The “cubic” structure reflects the symmetry at high (room) temperature where the hydrogen bond network is disordered and the hydrogen molecules are orientationally disordered due to thermal rotation. In this sense, the “cubic” symmetry would definitely be lowered at low temperature where the hydrogen bond network and the hydrogen molecules are expected to be ordered. At room temperature and below 30 GPa, it is the thermal effects that play an essential role in stabilizing the structure in “cubic” symmetry. Above 60 GPa, the hydrogen bonds in the framework would be symmetrized and the hydrogen bondorder-disorder transition would disappear. These results also suggest the phase behavior of other filled-ice hydrates. In the case of rare gas hydrate, there would be no guest molecules’ rotation-nonrotation transition since the guest molecules keep their spherical symmetry at any temperature. On the contrary methane hydrate MH-III would show complex transitions due to the lower symmetry of the guest molecule. These results would encourage further experimental studies, especially nuclear magnetic resonance spectroscopy and neutron scattering, on the phases of filled-ice hydrates at high pressures and/or low temperatures.
URI: https://hdl.handle.net/10356/101769
http://hdl.handle.net/10220/18805
ISSN: 0021-9606
DOI: 10.1063/1.4746776
Schools: School of Physical and Mathematical Sciences 
Rights: © 2012 American Institute of Physics. This paper was published in The Journal of Chemical Physics and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The paper can be found at the following official DOI: [http://dx.doi.org/10.1063/1.4746776]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SPMS Journal Articles

Files in This Item:
File Description SizeFormat 
First principles molecular dynamics study of filled ice hydrogen hydrate.pdf1.59 MBAdobe PDFThumbnail
View/Open

SCOPUSTM   
Citations 20

19
Updated on Mar 21, 2024

Web of ScienceTM
Citations 20

16
Updated on Oct 31, 2023

Page view(s)

418
Updated on Mar 28, 2024

Download(s) 20

293
Updated on Mar 28, 2024

Google ScholarTM

Check

Altmetric


Plumx

Items in DR-NTU are protected by copyright, with all rights reserved, unless otherwise indicated.